REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1s0l_1_A DATA FIRST_RESID 1 DATA SEQUENCE APVRSLNCTL RDSQQKSLVM SGPYELKALH LQGQDMEQQV VWSMSFVQGE DATA SEQUENCE ESNDKIPVAL GLKEKNLYLS CVLKDDKPTL QLESVDPKNY PKKKMEKRFV DATA SEQUENCE FNKIEINNKL EFESAQFPNW YISTSQAENM PVFLGGTKGG QDITDFTMQF DATA SEQUENCE VSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.053 52.037 0.026 0.000 0.836 1 A CB 0.000 19.022 19.000 0.037 0.000 0.831 2 P HA -0.052 nan 4.420 nan 0.000 0.205 2 P C 0.613 177.934 177.300 0.036 0.000 1.164 2 P CA 1.408 64.520 63.100 0.020 0.000 0.938 2 P CB 0.082 31.787 31.700 0.009 0.000 0.777 3 V N 0.748 120.690 119.914 0.046 0.000 2.407 3 V HA 0.247 4.359 4.120 -0.014 0.000 0.278 3 V C -0.022 176.138 176.094 0.109 0.000 1.037 3 V CA -0.694 61.652 62.300 0.077 0.000 0.900 3 V CB 0.482 32.345 31.823 0.068 0.000 0.983 3 V HN 0.029 nan 8.190 nan 0.000 0.459 4 R N 4.661 125.251 120.500 0.150 0.000 2.349 4 R HA 0.636 4.967 4.340 -0.014 0.000 0.299 4 R C -0.395 176.090 176.300 0.308 0.000 1.027 4 R CA -0.266 55.938 56.100 0.174 0.000 0.958 4 R CB 1.669 32.034 30.300 0.108 0.000 1.047 4 R HN 0.840 nan 8.270 nan 0.000 0.468 5 S N 2.088 117.941 115.700 0.255 0.000 2.704 5 S HA 0.703 5.165 4.470 -0.014 0.000 0.296 5 S C -1.373 173.395 174.600 0.280 0.000 1.138 5 S CA -0.890 57.481 58.200 0.286 0.000 0.875 5 S CB 1.695 65.001 63.200 0.177 0.000 1.151 5 S HN 0.457 nan 8.310 nan 0.000 0.500 6 L N -0.505 120.880 121.223 0.270 0.000 2.505 6 L HA 0.714 5.045 4.340 -0.014 0.000 0.259 6 L C -1.423 175.549 176.870 0.170 0.000 0.952 6 L CA -0.786 54.202 54.840 0.247 0.000 0.840 6 L CB 1.185 43.455 42.059 0.351 0.000 1.358 6 L HN 0.345 nan 8.230 nan 0.000 0.409 7 N N 1.665 120.456 118.700 0.151 0.000 2.498 7 N HA 0.788 5.520 4.740 -0.014 0.000 0.287 7 N C -0.518 175.044 175.510 0.087 0.000 1.097 7 N CA -0.101 53.013 53.050 0.107 0.000 0.973 7 N CB 1.732 40.270 38.487 0.086 0.000 1.153 7 N HN 1.087 nan 8.380 nan 0.000 0.472 8 C N -1.260 118.081 119.300 0.068 0.000 3.295 8 C HA 0.803 5.255 4.460 -0.014 0.000 0.341 8 C C -0.100 174.957 174.990 0.112 0.000 1.418 8 C CA -0.958 58.072 59.018 0.020 0.000 1.240 8 C CB 1.189 28.854 27.740 -0.125 0.000 1.562 8 C HN 0.754 nan 8.230 nan 0.000 0.457 9 T N -0.529 114.076 114.554 0.086 0.000 2.916 9 T HA 0.828 5.169 4.350 -0.014 0.000 0.292 9 T C -1.020 173.750 174.700 0.117 0.000 1.064 9 T CA -0.697 61.499 62.100 0.159 0.000 1.011 9 T CB 1.455 70.378 68.868 0.091 0.000 1.152 9 T HN 0.914 nan 8.240 nan 0.000 0.510 10 L N 0.608 121.926 121.223 0.158 0.000 2.422 10 L HA 0.690 5.021 4.340 -0.014 0.000 0.264 10 L C -0.144 176.840 176.870 0.189 0.000 0.984 10 L CA -0.983 53.920 54.840 0.105 0.000 0.819 10 L CB 2.480 44.481 42.059 -0.097 0.000 1.330 10 L HN 0.600 nan 8.230 nan 0.000 0.410 11 R N 0.715 121.353 120.500 0.230 0.000 2.686 11 R HA 0.356 4.688 4.340 -0.014 0.000 0.283 11 R C -1.408 175.007 176.300 0.192 0.000 0.978 11 R CA -0.941 55.271 56.100 0.186 0.000 0.897 11 R CB 2.592 32.947 30.300 0.091 0.000 1.192 11 R HN 0.719 nan 8.270 nan 0.000 0.457 12 D N 0.127 120.525 120.400 -0.003 0.000 2.398 12 D HA -0.033 4.599 4.640 -0.014 0.000 0.247 12 D C 0.861 177.018 176.300 -0.237 0.000 1.227 12 D CA -0.424 53.330 54.000 -0.410 0.000 0.980 12 D CB 0.599 41.077 40.800 -0.535 0.000 1.106 12 D HN 0.417 nan 8.370 nan 0.000 0.493 13 S N -1.202 114.323 115.700 -0.291 0.000 2.500 13 S HA -0.176 4.286 4.470 -0.014 0.000 0.239 13 S C 1.143 175.691 174.600 -0.087 0.000 0.989 13 S CA 0.503 58.612 58.200 -0.151 0.000 0.951 13 S CB -0.350 62.757 63.200 -0.156 0.000 0.759 13 S HN 0.452 nan 8.310 nan 0.000 0.523 14 Q N 0.452 120.195 119.800 -0.096 0.000 2.204 14 Q HA 0.229 4.561 4.340 -0.014 0.000 0.209 14 Q C 0.004 176.017 176.000 0.022 0.000 0.861 14 Q CA 0.041 55.840 55.803 -0.007 0.000 0.971 14 Q CB -0.022 28.720 28.738 0.006 0.000 1.095 14 Q HN 0.543 nan 8.270 nan 0.000 0.486 15 Q N -0.735 119.050 119.800 -0.026 0.000 2.494 15 Q HA -0.196 4.135 4.340 -0.014 0.000 0.266 15 Q C -0.594 175.351 176.000 -0.092 0.000 1.053 15 Q CA 0.970 56.773 55.803 -0.001 0.000 1.029 15 Q CB -1.775 27.016 28.738 0.088 0.000 1.423 15 Q HN 0.393 nan 8.270 nan 0.000 0.516 16 K N 0.554 120.818 120.400 -0.228 0.000 2.174 16 K HA 0.506 4.817 4.320 -0.014 0.000 0.275 16 K C 0.294 176.848 176.600 -0.077 0.000 1.015 16 K CA -0.236 55.871 56.287 -0.300 0.000 0.933 16 K CB 1.137 33.405 32.500 -0.387 0.000 1.025 16 K HN -0.045 nan 8.250 nan 0.000 0.463 17 S N 1.799 117.478 115.700 -0.035 0.000 2.672 17 S HA 0.439 4.900 4.470 -0.014 0.000 0.276 17 S C -0.030 174.603 174.600 0.056 0.000 1.207 17 S CA -0.817 57.404 58.200 0.034 0.000 1.002 17 S CB 0.652 63.870 63.200 0.031 0.000 0.998 17 S HN 0.327 nan 8.310 nan 0.000 0.542 18 L N 2.221 123.501 121.223 0.095 0.000 2.317 18 L HA 0.765 5.097 4.340 -0.014 0.000 0.281 18 L C -0.502 176.393 176.870 0.043 0.000 1.024 18 L CA -0.846 54.059 54.840 0.108 0.000 0.810 18 L CB 1.305 43.492 42.059 0.212 0.000 1.240 18 L HN 0.458 nan 8.230 nan 0.000 0.427 19 V N 0.385 120.313 119.914 0.023 0.000 2.971 19 V HA 0.489 4.600 4.120 -0.014 0.000 0.309 19 V C -0.295 175.782 176.094 -0.029 0.000 1.130 19 V CA -0.905 61.380 62.300 -0.025 0.000 0.964 19 V CB 2.201 34.014 31.823 -0.017 0.000 1.029 19 V HN 0.750 nan 8.190 nan 0.000 0.427 20 M N 3.038 122.594 119.600 -0.073 0.000 2.227 20 M HA 0.192 4.664 4.480 -0.014 0.000 0.349 20 M C 1.356 177.630 176.300 -0.043 0.000 1.443 20 M CA 0.351 55.609 55.300 -0.069 0.000 1.110 20 M CB 1.391 33.920 32.600 -0.118 0.000 1.773 20 M HN 1.142 nan 8.290 nan 0.000 0.463 21 S N 3.315 119.005 115.700 -0.017 0.000 2.309 21 S HA 0.113 4.575 4.470 -0.014 0.000 0.206 21 S C 0.894 175.477 174.600 -0.028 0.000 1.028 21 S CA 1.142 59.337 58.200 -0.008 0.000 0.972 21 S CB 0.022 63.234 63.200 0.019 0.000 0.961 21 S HN 0.867 nan 8.310 nan 0.000 0.449 22 G N 0.335 109.118 108.800 -0.029 0.000 2.940 22 G HA2 0.439 4.390 3.960 -0.014 0.000 0.164 22 G HA3 0.439 4.390 3.960 -0.014 0.000 0.164 22 G C -1.810 173.011 174.900 -0.131 0.000 1.326 22 G CA 0.029 45.096 45.100 -0.057 0.000 1.020 22 G HN 0.430 nan 8.290 nan 0.000 0.586 23 P HA 0.060 nan 4.420 nan 0.000 0.221 23 P C -0.324 176.533 177.300 -0.739 0.000 1.155 23 P CA 1.081 63.872 63.100 -0.516 0.000 0.812 23 P CB 0.271 31.601 31.700 -0.618 0.000 0.801 24 Y N -0.523 119.785 120.300 0.012 0.000 2.696 24 Y HA 0.469 5.017 4.550 -0.003 0.000 0.255 24 Y C 0.356 176.281 175.900 0.042 0.000 1.103 24 Y CA -0.853 57.263 58.100 0.028 0.000 1.126 24 Y CB 0.450 38.931 38.460 0.035 0.000 1.197 24 Y HN -0.025 nan 8.280 nan 0.000 0.574 25 E N 0.719 120.979 120.200 0.099 0.000 2.340 25 E HA 0.688 5.030 4.350 -0.014 0.000 0.273 25 E C -1.744 174.897 176.600 0.069 0.000 0.891 25 E CA -0.662 55.798 56.400 0.100 0.000 0.757 25 E CB 1.759 31.511 29.700 0.087 0.000 1.231 25 E HN 0.177 nan 8.360 nan 0.000 0.439 26 L N 3.016 124.299 121.223 0.099 0.000 2.346 26 L HA 0.608 4.940 4.340 -0.014 0.000 0.274 26 L C -0.369 176.563 176.870 0.103 0.000 1.007 26 L CA -0.749 54.147 54.840 0.093 0.000 0.818 26 L CB 1.836 43.978 42.059 0.138 0.000 1.284 26 L HN 0.437 nan 8.230 nan 0.000 0.424 27 K N 1.421 121.871 120.400 0.083 0.000 2.395 27 K HA 0.858 5.169 4.320 -0.014 0.000 0.247 27 K C -1.236 175.413 176.600 0.083 0.000 0.973 27 K CA -0.847 55.493 56.287 0.088 0.000 0.828 27 K CB 2.582 35.120 32.500 0.063 0.000 1.272 27 K HN 0.600 nan 8.250 nan 0.000 0.439 28 A N 1.919 124.788 122.820 0.082 0.000 2.343 28 A HA 0.772 5.084 4.320 -0.014 0.000 0.316 28 A C -1.310 176.282 177.584 0.015 0.000 1.104 28 A CA -0.653 51.416 52.037 0.054 0.000 0.768 28 A CB 0.376 19.415 19.000 0.065 0.000 1.213 28 A HN 0.547 nan 8.150 nan 0.000 0.456 29 L N -0.920 120.291 121.223 -0.020 0.000 2.622 29 L HA 0.599 4.931 4.340 -0.014 0.000 0.258 29 L C -0.866 175.963 176.870 -0.069 0.000 0.996 29 L CA -0.868 53.958 54.840 -0.024 0.000 0.858 29 L CB 0.699 42.780 42.059 0.037 0.000 1.449 29 L HN 0.582 nan 8.230 nan 0.000 0.411 30 H N 1.488 120.575 119.070 0.029 0.000 2.955 30 H HA 0.612 5.158 4.556 -0.016 0.000 0.290 30 H C -0.789 174.552 175.328 0.022 0.000 1.047 30 H CA 0.514 56.576 56.048 0.023 0.000 1.484 30 H CB 0.816 30.588 29.762 0.017 0.000 1.501 30 H HN 0.515 nan 8.280 nan 0.000 0.521 31 L N 3.186 124.470 121.223 0.102 0.000 2.362 31 L HA 0.436 4.768 4.340 -0.014 0.000 0.271 31 L C -0.810 176.099 176.870 0.064 0.000 1.002 31 L CA -0.418 54.463 54.840 0.068 0.000 0.818 31 L CB 1.876 43.959 42.059 0.040 0.000 1.298 31 L HN 0.712 nan 8.230 nan 0.000 0.420 32 Q N 2.011 121.841 119.800 0.050 0.000 2.435 32 Q HA 0.579 4.911 4.340 -0.014 0.000 0.282 32 Q C 0.059 176.076 176.000 0.029 0.000 1.020 32 Q CA 0.018 55.846 55.803 0.041 0.000 0.820 32 Q CB 2.070 30.833 28.738 0.043 0.000 1.436 32 Q HN 0.956 nan 8.270 nan 0.000 0.395 33 G N 2.006 110.821 108.800 0.025 0.000 2.536 33 G HA2 -0.390 3.562 3.960 -0.014 0.000 0.280 33 G HA3 -0.390 3.562 3.960 -0.014 0.000 0.280 33 G C 0.587 175.497 174.900 0.015 0.000 1.152 33 G CA 0.634 45.745 45.100 0.018 0.000 0.970 33 G HN 0.738 nan 8.290 nan 0.000 0.549 34 Q N 0.726 120.532 119.800 0.011 0.000 2.079 34 Q HA -0.056 4.275 4.340 -0.014 0.000 0.200 34 Q C 1.901 177.905 176.000 0.006 0.000 0.974 34 Q CA 2.615 58.422 55.803 0.007 0.000 0.840 34 Q CB -0.826 27.915 28.738 0.005 0.000 0.898 34 Q HN 0.680 nan 8.270 nan 0.000 0.430 35 D N 0.967 121.372 120.400 0.009 0.000 2.228 35 D HA -0.154 4.478 4.640 -0.014 0.000 0.203 35 D C 1.779 178.083 176.300 0.007 0.000 0.988 35 D CA 1.429 55.434 54.000 0.008 0.000 0.864 35 D CB -0.284 40.524 40.800 0.015 0.000 0.928 35 D HN 0.166 nan 8.370 nan 0.000 0.469 36 M N 0.532 120.139 119.600 0.011 0.000 2.103 36 M HA -0.250 4.221 4.480 -0.014 0.000 0.255 36 M C 1.503 177.803 176.300 0.000 0.000 1.074 36 M CA 1.583 56.891 55.300 0.012 0.000 1.090 36 M CB -0.140 32.470 32.600 0.017 0.000 1.325 36 M HN -0.179 nan 8.290 nan 0.000 0.403 37 E N -0.190 120.007 120.200 -0.005 0.000 2.273 37 E HA -0.228 4.114 4.350 -0.014 0.000 0.198 37 E C 1.943 178.525 176.600 -0.030 0.000 1.002 37 E CA 1.298 57.688 56.400 -0.016 0.000 0.828 37 E CB -0.318 29.373 29.700 -0.015 0.000 0.747 37 E HN 0.679 nan 8.360 nan 0.000 0.491 38 Q N 0.361 120.146 119.800 -0.026 0.000 2.119 38 Q HA -0.118 4.213 4.340 -0.014 0.000 0.201 38 Q C 0.806 176.774 176.000 -0.053 0.000 0.972 38 Q CA 0.683 56.464 55.803 -0.037 0.000 0.847 38 Q CB -0.269 28.455 28.738 -0.024 0.000 0.903 38 Q HN 0.479 nan 8.270 nan 0.000 0.433 39 Q N 1.040 120.816 119.800 -0.039 0.000 2.354 39 Q HA 0.015 4.346 4.340 -0.014 0.000 0.310 39 Q C -0.520 175.414 176.000 -0.111 0.000 1.104 39 Q CA -0.123 55.652 55.803 -0.048 0.000 0.968 39 Q CB 0.506 29.238 28.738 -0.009 0.000 1.251 39 Q HN -0.084 nan 8.270 nan 0.000 0.411 40 V N 3.420 123.230 119.914 -0.173 0.000 2.614 40 V HA 0.116 4.227 4.120 -0.014 0.000 0.291 40 V C 0.070 175.906 176.094 -0.430 0.000 1.049 40 V CA -0.449 61.619 62.300 -0.387 0.000 1.038 40 V CB 1.280 32.716 31.823 -0.644 0.000 0.980 40 V HN 0.643 nan 8.190 nan 0.000 0.481 41 V N 4.852 124.505 119.914 -0.435 0.000 2.370 41 V HA 0.379 4.491 4.120 -0.014 0.000 0.279 41 V C -0.477 175.376 176.094 -0.402 0.000 1.029 41 V CA -0.626 61.503 62.300 -0.284 0.000 0.870 41 V CB 1.174 32.906 31.823 -0.151 0.000 0.984 41 V HN 0.884 nan 8.190 nan 0.000 0.451 42 W N 2.203 123.429 121.300 -0.122 0.000 2.436 42 W HA 0.610 5.266 4.660 -0.006 0.000 0.347 42 W C 0.554 177.000 176.519 -0.121 0.000 1.136 42 W CA -0.595 56.657 57.345 -0.155 0.000 1.286 42 W CB 1.325 30.660 29.460 -0.207 0.000 1.253 42 W HN 0.439 nan 8.180 nan 0.000 0.617 43 S N 3.463 119.248 115.700 0.141 0.000 2.601 43 S HA 0.440 4.902 4.470 -0.014 0.000 0.312 43 S C -0.683 173.962 174.600 0.076 0.000 1.107 43 S CA -0.738 57.510 58.200 0.080 0.000 1.129 43 S CB -0.209 63.010 63.200 0.032 0.000 0.982 43 S HN 0.514 nan 8.310 nan 0.000 0.469 44 M N 4.736 124.357 119.600 0.035 0.000 2.108 44 M HA 0.401 4.873 4.480 -0.014 0.000 0.354 44 M C -0.802 175.424 176.300 -0.124 0.000 1.229 44 M CA 0.039 55.278 55.300 -0.100 0.000 1.081 44 M CB 0.619 33.107 32.600 -0.187 0.000 1.606 44 M HN 0.520 nan 8.290 nan 0.000 0.467 45 S N 4.675 120.290 115.700 -0.143 0.000 2.472 45 S HA 0.571 5.033 4.470 -0.014 0.000 0.303 45 S C -1.045 173.403 174.600 -0.253 0.000 1.099 45 S CA -0.523 57.640 58.200 -0.060 0.000 1.077 45 S CB 0.812 64.064 63.200 0.087 0.000 1.031 45 S HN 0.555 nan 8.310 nan 0.000 0.487 46 F N 2.857 122.859 119.950 0.086 0.000 2.335 46 F HA 0.390 4.909 4.527 -0.013 0.000 0.365 46 F C 0.693 176.531 175.800 0.063 0.000 1.122 46 F CA -0.764 57.282 58.000 0.077 0.000 1.151 46 F CB 0.297 39.338 39.000 0.068 0.000 1.282 46 F HN 0.338 nan 8.300 nan 0.000 0.513 47 V N -0.017 119.978 119.914 0.136 0.000 3.302 47 V HA 0.554 4.666 4.120 -0.014 0.000 0.316 47 V C 0.037 176.185 176.094 0.090 0.000 1.111 47 V CA -1.112 61.246 62.300 0.097 0.000 1.029 47 V CB 1.040 32.901 31.823 0.062 0.000 1.170 47 V HN 0.444 nan 8.190 nan 0.000 0.452 48 Q N 0.732 120.566 119.800 0.057 0.000 2.354 48 Q HA 0.681 5.012 4.340 -0.014 0.000 0.244 48 Q C 0.272 176.293 176.000 0.036 0.000 0.969 48 Q CA 0.915 56.745 55.803 0.044 0.000 0.885 48 Q CB 1.005 29.758 28.738 0.025 0.000 1.241 48 Q HN 1.425 nan 8.270 nan 0.000 0.461 49 G N 0.751 109.570 108.800 0.032 0.000 2.337 49 G HA2 -0.038 3.914 3.960 -0.014 0.000 0.298 49 G HA3 -0.038 3.914 3.960 -0.014 0.000 0.298 49 G C -1.426 173.488 174.900 0.024 0.000 1.335 49 G CA -0.868 44.244 45.100 0.021 0.000 0.875 49 G HN 0.408 nan 8.290 nan 0.000 0.579 50 E N 0.689 120.898 120.200 0.015 0.000 2.238 50 E HA 0.163 4.504 4.350 -0.014 0.000 0.264 50 E C -0.046 176.572 176.600 0.030 0.000 1.136 50 E CA 0.245 56.655 56.400 0.017 0.000 0.929 50 E CB 0.506 30.210 29.700 0.008 0.000 1.010 50 E HN 0.518 nan 8.360 nan 0.000 0.440 51 E N 2.950 123.172 120.200 0.035 0.000 2.202 51 E HA 0.374 4.716 4.350 -0.014 0.000 0.272 51 E C -1.065 175.558 176.600 0.038 0.000 0.951 51 E CA -0.536 55.892 56.400 0.047 0.000 0.813 51 E CB 1.401 31.136 29.700 0.058 0.000 1.151 51 E HN 0.376 nan 8.360 nan 0.000 0.398 52 S N 1.165 116.891 115.700 0.042 0.000 2.811 52 S HA 0.207 4.669 4.470 -0.014 0.000 0.311 52 S C 0.379 175.001 174.600 0.037 0.000 1.152 52 S CA -0.397 57.823 58.200 0.034 0.000 0.864 52 S CB 0.820 64.039 63.200 0.031 0.000 1.226 52 S HN 0.739 nan 8.310 nan 0.000 0.541 53 N N 0.086 118.804 118.700 0.030 0.000 2.515 53 N HA -0.008 4.724 4.740 -0.014 0.000 0.185 53 N C 0.232 175.761 175.510 0.031 0.000 1.109 53 N CA 0.772 53.840 53.050 0.029 0.000 0.903 53 N CB -0.103 38.397 38.487 0.021 0.000 0.969 53 N HN 0.657 nan 8.380 nan 0.000 0.450 54 D N -0.302 120.117 120.400 0.032 0.000 2.516 54 D HA 0.027 4.659 4.640 -0.014 0.000 0.241 54 D C -0.220 176.098 176.300 0.030 0.000 1.246 54 D CA -0.187 53.830 54.000 0.028 0.000 0.808 54 D CB 0.014 40.826 40.800 0.020 0.000 1.147 54 D HN 0.139 nan 8.370 nan 0.000 0.527 55 K N 1.594 122.018 120.400 0.040 0.000 2.616 55 K HA 0.340 4.651 4.320 -0.014 0.000 0.241 55 K C -1.279 175.360 176.600 0.065 0.000 0.961 55 K CA -0.561 55.753 56.287 0.045 0.000 0.942 55 K CB 1.042 33.567 32.500 0.042 0.000 1.153 55 K HN -0.124 nan 8.250 nan 0.000 0.452 56 I N 5.886 126.507 120.570 0.084 0.000 2.378 56 I HA 0.355 4.517 4.170 -0.014 0.000 0.291 56 I C -2.239 173.951 176.117 0.121 0.000 0.992 56 I CA -2.848 58.529 61.300 0.129 0.000 1.154 56 I CB 1.169 39.293 38.000 0.207 0.000 1.315 56 I HN 0.495 nan 8.210 nan 0.000 0.448 57 P HA 0.285 nan 4.420 nan 0.000 0.281 57 P C -0.633 176.712 177.300 0.076 0.000 1.252 57 P CA -0.022 63.136 63.100 0.097 0.000 0.778 57 P CB 1.710 33.454 31.700 0.074 0.000 0.895 58 V N -0.105 119.852 119.914 0.073 0.000 3.181 58 V HA 0.970 5.082 4.120 -0.014 0.000 0.308 58 V C -1.111 175.039 176.094 0.093 0.000 1.214 58 V CA -1.471 60.810 62.300 -0.033 0.000 1.053 58 V CB 1.672 33.387 31.823 -0.180 0.000 1.069 58 V HN 0.664 nan 8.190 nan 0.000 0.441 59 A N 2.018 124.869 122.820 0.052 0.000 2.374 59 A HA 0.942 5.254 4.320 -0.014 0.000 0.317 59 A C -1.044 176.608 177.584 0.113 0.000 1.094 59 A CA -0.791 51.359 52.037 0.188 0.000 0.765 59 A CB 1.534 20.642 19.000 0.180 0.000 1.268 59 A HN 1.075 nan 8.150 nan 0.000 0.438 60 L N 2.125 123.436 121.223 0.148 0.000 2.343 60 L HA 0.690 5.022 4.340 -0.014 0.000 0.278 60 L C 0.463 177.447 176.870 0.190 0.000 0.996 60 L CA -0.378 54.449 54.840 -0.022 0.000 0.831 60 L CB 1.978 43.689 42.059 -0.580 0.000 1.232 60 L HN 0.869 nan 8.230 nan 0.000 0.413 61 G N 2.435 111.270 108.800 0.059 0.000 2.605 61 G HA2 0.701 4.652 3.960 -0.014 0.000 0.296 61 G HA3 0.701 4.652 3.960 -0.014 0.000 0.296 61 G C -1.308 173.475 174.900 -0.194 0.000 1.304 61 G CA -0.743 44.086 45.100 -0.451 0.000 0.941 61 G HN 0.190 nan 8.290 nan 0.000 0.475 62 L N 0.783 121.767 121.223 -0.397 0.000 2.397 62 L HA 0.334 4.666 4.340 -0.014 0.000 0.271 62 L C 1.044 177.737 176.870 -0.294 0.000 1.148 62 L CA -0.256 54.317 54.840 -0.444 0.000 0.825 62 L CB 1.149 42.939 42.059 -0.449 0.000 1.117 62 L HN 0.485 nan 8.230 nan 0.000 0.456 63 K N 2.905 123.162 120.400 -0.238 0.000 2.416 63 K HA 0.020 4.332 4.320 -0.014 0.000 0.283 63 K C 0.260 176.786 176.600 -0.124 0.000 1.037 63 K CA 0.408 56.613 56.287 -0.136 0.000 0.995 63 K CB 0.161 32.602 32.500 -0.098 0.000 0.938 63 K HN 0.705 nan 8.250 nan 0.000 0.475 64 E N 0.803 120.953 120.200 -0.082 0.000 3.975 64 E HA -0.250 4.091 4.350 -0.014 0.000 0.342 64 E C -0.800 175.757 176.600 -0.071 0.000 0.677 64 E CA 1.246 57.610 56.400 -0.061 0.000 1.238 64 E CB -0.642 29.024 29.700 -0.057 0.000 1.665 64 E HN 0.602 nan 8.360 nan 0.000 0.429 65 K N 0.996 121.327 120.400 -0.114 0.000 2.221 65 K HA 0.288 4.600 4.320 -0.014 0.000 0.258 65 K C -0.145 176.386 176.600 -0.116 0.000 0.944 65 K CA -0.294 55.928 56.287 -0.109 0.000 0.823 65 K CB 0.791 33.205 32.500 -0.143 0.000 1.113 65 K HN 0.206 nan 8.250 nan 0.000 0.431 66 N N 3.753 122.428 118.700 -0.041 0.000 3.178 66 N HA 0.127 4.858 4.740 -0.014 0.000 0.300 66 N C -1.008 174.514 175.510 0.020 0.000 1.242 66 N CA -0.166 52.895 53.050 0.018 0.000 1.192 66 N CB -0.030 38.495 38.487 0.063 0.000 1.463 66 N HN 0.188 nan 8.380 nan 0.000 0.539 67 L N 1.670 122.827 121.223 -0.109 0.000 2.438 67 L HA 0.472 4.804 4.340 -0.014 0.000 0.270 67 L C -1.273 175.479 176.870 -0.197 0.000 0.972 67 L CA -0.952 53.873 54.840 -0.026 0.000 0.831 67 L CB 1.343 43.388 42.059 -0.023 0.000 1.273 67 L HN 0.299 nan 8.230 nan 0.000 0.405 68 Y N 2.348 122.698 120.300 0.083 0.000 2.536 68 Y HA 0.502 5.046 4.550 -0.010 0.000 0.347 68 Y C -0.112 175.976 175.900 0.313 0.000 1.000 68 Y CA -0.798 57.396 58.100 0.157 0.000 1.051 68 Y CB 2.169 40.605 38.460 -0.041 0.000 1.259 68 Y HN 0.315 nan 8.280 nan 0.000 0.468 69 L N 2.140 123.649 121.223 0.477 0.000 2.416 69 L HA 0.357 4.688 4.340 -0.014 0.000 0.272 69 L C 0.165 177.363 176.870 0.547 0.000 1.161 69 L CA 0.150 55.234 54.840 0.407 0.000 0.845 69 L CB 0.981 43.144 42.059 0.173 0.000 1.119 69 L HN 0.580 nan 8.230 nan 0.000 0.464 70 S N 2.038 117.950 115.700 0.353 0.000 2.549 70 S HA 0.533 4.995 4.470 -0.014 0.000 0.280 70 S C -1.073 173.581 174.600 0.089 0.000 1.109 70 S CA -0.608 57.656 58.200 0.106 0.000 0.905 70 S CB 1.395 64.542 63.200 -0.088 0.000 1.081 70 S HN 0.624 nan 8.310 nan 0.000 0.477 71 C N 4.299 123.576 119.300 -0.037 0.000 2.281 71 C HA 0.859 5.311 4.460 -0.014 0.000 0.323 71 C C 0.038 175.093 174.990 0.109 0.000 1.270 71 C CA -0.521 58.545 59.018 0.079 0.000 1.559 71 C CB -0.396 27.382 27.740 0.063 0.000 2.239 71 C HN 0.745 nan 8.230 nan 0.000 0.488 72 V N 1.986 121.984 119.914 0.139 0.000 3.181 72 V HA 0.667 4.778 4.120 -0.014 0.000 0.308 72 V C -0.924 175.181 176.094 0.018 0.000 1.214 72 V CA -1.005 61.360 62.300 0.108 0.000 1.053 72 V CB 1.587 33.400 31.823 -0.017 0.000 1.069 72 V HN 0.625 nan 8.190 nan 0.000 0.441 73 L N 2.045 123.275 121.223 0.011 0.000 2.290 73 L HA 0.577 4.909 4.340 -0.014 0.000 0.284 73 L C 0.101 176.917 176.870 -0.090 0.000 1.078 73 L CA -0.019 54.753 54.840 -0.113 0.000 0.815 73 L CB 1.101 43.123 42.059 -0.061 0.000 1.162 73 L HN 0.781 nan 8.230 nan 0.000 0.435 74 K N 3.533 123.866 120.400 -0.112 0.000 2.656 74 K HA 0.165 4.476 4.320 -0.014 0.000 0.241 74 K C -0.863 175.695 176.600 -0.070 0.000 0.967 74 K CA -0.455 55.790 56.287 -0.071 0.000 0.946 74 K CB 0.724 33.193 32.500 -0.051 0.000 1.164 74 K HN 0.574 nan 8.250 nan 0.000 0.459 75 D N 4.013 124.379 120.400 -0.057 0.000 2.767 75 D HA -0.141 4.490 4.640 -0.014 0.000 0.239 75 D C -0.862 175.400 176.300 -0.062 0.000 1.103 75 D CA 1.459 55.430 54.000 -0.048 0.000 0.710 75 D CB -0.888 39.890 40.800 -0.037 0.000 1.084 75 D HN 0.896 nan 8.370 nan 0.000 0.435 76 D N -1.200 119.154 120.400 -0.076 0.000 2.870 76 D HA -0.250 4.382 4.640 -0.014 0.000 0.228 76 D C 0.086 176.301 176.300 -0.141 0.000 1.147 76 D CA 1.586 55.532 54.000 -0.090 0.000 0.757 76 D CB -0.814 39.952 40.800 -0.057 0.000 1.091 76 D HN 0.710 nan 8.370 nan 0.000 0.429 77 K N 0.194 120.473 120.400 -0.203 0.000 2.550 77 K HA 0.399 4.711 4.320 -0.014 0.000 0.252 77 K C -3.083 173.215 176.600 -0.503 0.000 0.943 77 K CA -1.698 54.403 56.287 -0.310 0.000 0.806 77 K CB 2.303 34.703 32.500 -0.166 0.000 1.289 77 K HN -0.364 nan 8.250 nan 0.000 0.435 78 P HA 0.015 nan 4.420 nan 0.000 0.261 78 P C -1.238 175.715 177.300 -0.579 0.000 1.183 78 P CA 0.297 62.615 63.100 -1.303 0.000 0.761 78 P CB 0.710 31.079 31.700 -2.219 0.000 0.785 79 T N 3.500 117.873 114.554 -0.302 0.000 2.909 79 T HA 0.452 4.793 4.350 -0.014 0.000 0.299 79 T C -0.858 173.879 174.700 0.061 0.000 1.073 79 T CA -0.500 61.567 62.100 -0.055 0.000 0.999 79 T CB 1.002 69.845 68.868 -0.041 0.000 1.098 79 T HN 0.096 nan 8.240 nan 0.000 0.477 80 L N 3.963 125.273 121.223 0.144 0.000 2.289 80 L HA 0.651 4.983 4.340 -0.014 0.000 0.285 80 L C -0.295 176.671 176.870 0.159 0.000 1.049 80 L CA 0.215 55.169 54.840 0.190 0.000 0.804 80 L CB 0.739 42.935 42.059 0.228 0.000 1.195 80 L HN 0.820 nan 8.230 nan 0.000 0.428 81 Q N 4.061 123.957 119.800 0.159 0.000 2.462 81 Q HA 0.512 4.844 4.340 -0.014 0.000 0.285 81 Q C -1.880 174.233 176.000 0.187 0.000 1.035 81 Q CA -1.081 54.809 55.803 0.146 0.000 0.799 81 Q CB 1.544 30.330 28.738 0.079 0.000 1.452 81 Q HN 0.410 nan 8.270 nan 0.000 0.404 82 L N 1.782 123.135 121.223 0.217 0.000 2.276 82 L HA 0.483 4.815 4.340 -0.014 0.000 0.286 82 L C -0.253 176.762 176.870 0.241 0.000 1.061 82 L CA 0.222 55.225 54.840 0.273 0.000 0.807 82 L CB 1.094 43.336 42.059 0.304 0.000 1.177 82 L HN 0.899 nan 8.230 nan 0.000 0.429 83 E N 1.592 121.942 120.200 0.250 0.000 2.238 83 E HA 0.370 4.712 4.350 -0.014 0.000 0.267 83 E C -0.995 175.723 176.600 0.196 0.000 0.887 83 E CA -0.506 55.986 56.400 0.154 0.000 0.769 83 E CB 1.772 31.599 29.700 0.211 0.000 1.187 83 E HN 0.548 nan 8.360 nan 0.000 0.416 84 S N 1.932 117.693 115.700 0.100 0.000 2.545 84 S HA 0.370 4.831 4.470 -0.014 0.000 0.275 84 S C -0.237 174.381 174.600 0.029 0.000 1.299 84 S CA -0.701 57.567 58.200 0.112 0.000 1.048 84 S CB 1.030 64.303 63.200 0.122 0.000 0.938 84 S HN 0.433 nan 8.310 nan 0.000 0.496 85 V N -0.008 119.884 119.914 -0.038 0.000 3.074 85 V HA 0.574 4.685 4.120 -0.014 0.000 0.314 85 V C -0.344 175.718 176.094 -0.054 0.000 1.117 85 V CA -1.266 60.908 62.300 -0.210 0.000 1.014 85 V CB 1.760 33.057 31.823 -0.876 0.000 1.057 85 V HN 0.711 nan 8.190 nan 0.000 0.438 86 D N 3.609 124.030 120.400 0.036 0.000 2.382 86 D HA 0.170 4.801 4.640 -0.014 0.000 0.259 86 D C -1.388 175.013 176.300 0.168 0.000 1.224 86 D CA -1.228 52.844 54.000 0.120 0.000 0.894 86 D CB 1.925 42.819 40.800 0.156 0.000 1.127 86 D HN 0.566 nan 8.370 nan 0.000 0.487 87 P HA -0.119 nan 4.420 nan 0.000 0.231 87 P C 0.730 178.101 177.300 0.117 0.000 1.158 87 P CA 0.626 63.797 63.100 0.119 0.000 0.763 87 P CB 0.494 32.238 31.700 0.074 0.000 0.805 88 K N -0.208 120.256 120.400 0.107 0.000 2.202 88 K HA 0.098 4.410 4.320 -0.014 0.000 0.201 88 K C 1.442 178.075 176.600 0.054 0.000 1.051 88 K CA 0.627 56.956 56.287 0.070 0.000 0.977 88 K CB -0.258 32.271 32.500 0.049 0.000 0.792 88 K HN 0.201 nan 8.250 nan 0.000 0.469 89 N N 0.081 118.827 118.700 0.077 0.000 2.398 89 N HA 0.001 4.732 4.740 -0.014 0.000 0.188 89 N C -0.339 174.993 175.510 -0.296 0.000 1.122 89 N CA 0.354 53.357 53.050 -0.078 0.000 0.866 89 N CB 0.300 38.728 38.487 -0.100 0.000 0.970 89 N HN 0.117 nan 8.380 nan 0.000 0.462 90 Y N 0.705 120.976 120.300 -0.047 0.000 2.499 90 Y HA 0.437 4.979 4.550 -0.012 0.000 0.347 90 Y C -1.857 174.057 175.900 0.025 0.000 0.987 90 Y CA -2.012 56.041 58.100 -0.078 0.000 1.044 90 Y CB 1.430 39.778 38.460 -0.187 0.000 1.245 90 Y HN -0.097 nan 8.280 nan 0.000 0.461 91 P HA 0.404 nan 4.420 nan 0.000 0.279 91 P C -1.662 175.583 177.300 -0.091 0.000 1.276 91 P CA -0.716 62.434 63.100 0.083 0.000 0.801 91 P CB 1.680 33.487 31.700 0.178 0.000 1.127 92 K N -1.168 119.138 120.400 -0.158 0.000 2.532 92 K HA 0.364 4.675 4.320 -0.014 0.000 0.265 92 K C 0.476 177.026 176.600 -0.083 0.000 0.948 92 K CA -1.033 55.158 56.287 -0.159 0.000 0.842 92 K CB 1.934 34.255 32.500 -0.298 0.000 1.392 92 K HN 0.020 nan 8.250 nan 0.000 0.436 93 K N 0.433 120.806 120.400 -0.045 0.000 2.074 93 K HA -0.163 4.148 4.320 -0.014 0.000 0.209 93 K C 0.445 177.039 176.600 -0.011 0.000 1.048 93 K CA 1.637 57.921 56.287 -0.005 0.000 0.926 93 K CB -0.094 32.407 32.500 0.002 0.000 0.713 93 K HN 0.332 nan 8.250 nan 0.000 0.444 94 K N 1.584 121.959 120.400 -0.040 0.000 2.290 94 K HA 0.139 4.451 4.320 -0.014 0.000 0.250 94 K C -0.634 175.944 176.600 -0.036 0.000 1.092 94 K CA 0.008 56.278 56.287 -0.029 0.000 1.006 94 K CB 0.236 32.716 32.500 -0.032 0.000 1.549 94 K HN -0.106 nan 8.250 nan 0.000 0.436 95 M N 2.138 121.739 119.600 0.001 0.000 2.288 95 M HA 0.222 4.694 4.480 -0.014 0.000 0.334 95 M C 0.184 176.563 176.300 0.132 0.000 1.150 95 M CA -0.597 54.742 55.300 0.064 0.000 1.118 95 M CB 0.882 33.532 32.600 0.083 0.000 1.501 95 M HN 0.404 nan 8.290 nan 0.000 0.462 96 E N 0.996 121.354 120.200 0.264 0.000 2.418 96 E HA -0.038 4.303 4.350 -0.014 0.000 0.261 96 E C 0.645 177.288 176.600 0.072 0.000 1.070 96 E CA 0.217 56.713 56.400 0.159 0.000 0.931 96 E CB 0.428 30.237 29.700 0.182 0.000 0.954 96 E HN 0.402 nan 8.360 nan 0.000 0.439 97 K N 2.397 122.763 120.400 -0.056 0.000 2.160 97 K HA -0.228 4.083 4.320 -0.014 0.000 0.206 97 K C 1.630 178.083 176.600 -0.245 0.000 1.047 97 K CA 1.767 57.970 56.287 -0.139 0.000 0.930 97 K CB 0.050 32.444 32.500 -0.176 0.000 0.720 97 K HN 0.523 nan 8.250 nan 0.000 0.450 98 R N -1.079 119.227 120.500 -0.324 0.000 2.189 98 R HA -0.078 4.254 4.340 -0.014 0.000 0.223 98 R C 1.192 177.224 176.300 -0.447 0.000 1.092 98 R CA 1.307 57.138 56.100 -0.449 0.000 0.989 98 R CB -0.414 29.581 30.300 -0.508 0.000 0.876 98 R HN 0.121 nan 8.270 nan 0.000 0.457 99 F N 1.089 120.962 119.950 -0.127 0.000 2.776 99 F HA 0.214 4.731 4.527 -0.016 0.000 0.300 99 F C 0.549 176.322 175.800 -0.045 0.000 1.116 99 F CA -0.352 57.634 58.000 -0.024 0.000 1.375 99 F CB 0.449 39.451 39.000 0.004 0.000 1.109 99 F HN -0.233 nan 8.300 nan 0.000 0.585 100 V N 1.243 121.123 119.914 -0.058 0.000 2.498 100 V HA 0.195 4.307 4.120 -0.014 0.000 0.279 100 V C -0.443 175.455 176.094 -0.326 0.000 1.048 100 V CA -0.493 61.766 62.300 -0.068 0.000 0.967 100 V CB 0.723 32.517 31.823 -0.049 0.000 0.988 100 V HN -0.105 nan 8.190 nan 0.000 0.473 101 F N 2.111 122.086 119.950 0.042 0.000 2.563 101 F HA 0.467 4.987 4.527 -0.012 0.000 0.316 101 F C 0.379 176.225 175.800 0.077 0.000 1.076 101 F CA -0.822 57.218 58.000 0.066 0.000 0.921 101 F CB 1.639 40.702 39.000 0.106 0.000 1.209 101 F HN 0.386 nan 8.300 nan 0.000 0.462 102 N N 2.025 120.862 118.700 0.229 0.000 2.420 102 N HA 0.178 4.910 4.740 -0.014 0.000 0.249 102 N C -0.861 174.721 175.510 0.120 0.000 1.033 102 N CA -0.717 52.415 53.050 0.137 0.000 0.944 102 N CB 0.997 39.526 38.487 0.069 0.000 1.113 102 N HN 0.439 nan 8.380 nan 0.000 0.502 103 K N 3.941 124.386 120.400 0.075 0.000 2.349 103 K HA 0.269 4.581 4.320 -0.014 0.000 0.288 103 K C -0.871 175.661 176.600 -0.113 0.000 1.058 103 K CA -0.059 56.149 56.287 -0.131 0.000 0.953 103 K CB 0.416 32.894 32.500 -0.037 0.000 0.997 103 K HN 0.485 nan 8.250 nan 0.000 0.477 104 I N 3.810 124.266 120.570 -0.190 0.000 2.474 104 I HA 0.228 4.389 4.170 -0.014 0.000 0.294 104 I C -0.401 175.649 176.117 -0.111 0.000 1.005 104 I CA -0.776 60.474 61.300 -0.083 0.000 1.113 104 I CB 2.031 40.029 38.000 -0.004 0.000 1.289 104 I HN 0.564 nan 8.210 nan 0.000 0.436 105 E N 6.351 126.520 120.200 -0.053 0.000 2.155 105 E HA 0.401 4.743 4.350 -0.014 0.000 0.264 105 E C -0.025 176.559 176.600 -0.025 0.000 0.886 105 E CA -0.368 56.007 56.400 -0.042 0.000 0.752 105 E CB 2.171 31.863 29.700 -0.013 0.000 1.133 105 E HN 0.549 nan 8.360 nan 0.000 0.414 106 I N 0.395 120.946 120.570 -0.033 0.000 5.993 106 I HA 0.198 4.359 4.170 -0.014 0.000 0.233 106 I C 1.772 177.877 176.117 -0.019 0.000 0.825 106 I CA -0.544 60.739 61.300 -0.027 0.000 2.082 106 I CB -0.520 37.455 38.000 -0.043 0.000 1.414 106 I HN 0.317 nan 8.210 nan 0.000 0.482 107 N N 2.497 121.183 118.700 -0.024 0.000 2.014 107 N HA -0.232 4.499 4.740 -0.014 0.000 0.194 107 N C 0.974 176.480 175.510 -0.006 0.000 1.083 107 N CA 2.925 55.966 53.050 -0.016 0.000 0.870 107 N CB -0.477 37.997 38.487 -0.021 0.000 1.061 107 N HN 0.796 nan 8.380 nan 0.000 0.427 108 N N -1.542 117.156 118.700 -0.004 0.000 2.082 108 N HA 0.125 4.857 4.740 -0.014 0.000 0.228 108 N C -0.694 174.822 175.510 0.010 0.000 1.341 108 N CA -0.332 52.724 53.050 0.010 0.000 0.873 108 N CB 0.557 39.054 38.487 0.016 0.000 1.137 108 N HN 0.012 nan 8.380 nan 0.000 0.505 109 K N 0.572 120.968 120.400 -0.007 0.000 2.177 109 K HA 0.483 4.795 4.320 -0.014 0.000 0.238 109 K C -0.378 176.206 176.600 -0.028 0.000 1.015 109 K CA -0.546 55.738 56.287 -0.006 0.000 0.922 109 K CB 1.361 33.845 32.500 -0.027 0.000 1.127 109 K HN 0.051 nan 8.250 nan 0.000 0.469 110 L N 0.927 122.137 121.223 -0.021 0.000 2.354 110 L HA 0.445 4.777 4.340 -0.014 0.000 0.269 110 L C -0.166 176.602 176.870 -0.170 0.000 1.005 110 L CA -0.650 54.094 54.840 -0.160 0.000 0.819 110 L CB 1.953 43.870 42.059 -0.237 0.000 1.311 110 L HN 0.486 nan 8.230 nan 0.000 0.423 111 E N 1.579 121.565 120.200 -0.356 0.000 2.293 111 E HA 0.487 4.829 4.350 -0.014 0.000 0.270 111 E C -1.745 174.606 176.600 -0.415 0.000 0.879 111 E CA -0.595 55.701 56.400 -0.174 0.000 0.756 111 E CB 2.752 32.428 29.700 -0.040 0.000 1.208 111 E HN 0.238 nan 8.360 nan 0.000 0.428 112 F N 1.671 121.745 119.950 0.207 0.000 2.382 112 F HA 0.219 4.739 4.527 -0.011 0.000 0.361 112 F C 0.386 176.362 175.800 0.293 0.000 1.109 112 F CA -0.650 57.434 58.000 0.139 0.000 1.031 112 F CB 1.343 40.237 39.000 -0.176 0.000 1.234 112 F HN 0.319 nan 8.300 nan 0.000 0.445 113 E N 2.182 122.557 120.200 0.293 0.000 2.197 113 E HA 0.259 4.601 4.350 -0.014 0.000 0.281 113 E C -0.365 176.299 176.600 0.106 0.000 0.995 113 E CA -0.448 55.922 56.400 -0.050 0.000 0.808 113 E CB 1.432 30.969 29.700 -0.271 0.000 1.093 113 E HN 0.497 nan 8.360 nan 0.000 0.394 114 S N 3.109 118.838 115.700 0.049 0.000 2.516 114 S HA 0.173 4.635 4.470 -0.014 0.000 0.282 114 S C 0.925 175.416 174.600 -0.182 0.000 1.286 114 S CA 0.286 58.398 58.200 -0.147 0.000 1.066 114 S CB 1.014 64.222 63.200 0.015 0.000 0.884 114 S HN 0.609 nan 8.310 nan 0.000 0.491 115 A N 4.249 126.898 122.820 -0.285 0.000 1.968 115 A HA -0.028 4.283 4.320 -0.014 0.000 0.217 115 A C 2.088 179.509 177.584 -0.273 0.000 1.169 115 A CA 1.497 53.408 52.037 -0.210 0.000 0.638 115 A CB -0.788 18.100 19.000 -0.186 0.000 0.812 115 A HN 0.846 nan 8.150 nan 0.000 0.446 116 Q N -0.998 118.544 119.800 -0.430 0.000 2.046 116 Q HA -0.017 4.314 4.340 -0.014 0.000 0.200 116 Q C -0.611 174.901 176.000 -0.815 0.000 0.975 116 Q CA 1.198 56.588 55.803 -0.688 0.000 0.836 116 Q CB -0.130 28.030 28.738 -0.964 0.000 0.896 116 Q HN 0.520 nan 8.270 nan 0.000 0.428 117 F N 0.928 120.787 119.950 -0.152 0.000 2.359 117 F HA 0.436 4.954 4.527 -0.015 0.000 0.370 117 F C -2.123 173.702 175.800 0.042 0.000 1.077 117 F CA -3.156 54.778 58.000 -0.111 0.000 1.136 117 F CB 1.104 39.922 39.000 -0.304 0.000 1.387 117 F HN -0.086 nan 8.300 nan 0.000 0.468 118 P HA 0.002 nan 4.420 nan 0.000 0.265 118 P C -0.067 177.344 177.300 0.184 0.000 1.187 118 P CA 0.675 63.839 63.100 0.106 0.000 0.766 118 P CB 0.291 32.035 31.700 0.074 0.000 0.820 119 N N -1.553 117.134 118.700 -0.021 0.000 2.753 119 N HA -0.209 4.522 4.740 -0.014 0.000 0.251 119 N C -1.160 174.231 175.510 -0.198 0.000 1.097 119 N CA 0.718 53.713 53.050 -0.091 0.000 0.786 119 N CB -1.571 36.953 38.487 0.062 0.000 1.137 119 N HN 0.461 nan 8.380 nan 0.000 0.566 120 W N 0.726 121.875 121.300 -0.251 0.000 2.417 120 W HA 0.561 5.211 4.660 -0.016 0.000 0.315 120 W C -0.292 176.106 176.519 -0.201 0.000 1.045 120 W CA -0.357 56.949 57.345 -0.066 0.000 1.221 120 W CB 0.534 30.027 29.460 0.056 0.000 1.309 120 W HN -0.052 nan 8.180 nan 0.000 0.453 121 Y N 2.943 123.375 120.300 0.220 0.000 2.509 121 Y HA 0.511 5.052 4.550 -0.015 0.000 0.341 121 Y C 0.596 176.605 175.900 0.183 0.000 1.038 121 Y CA -1.419 56.806 58.100 0.208 0.000 1.089 121 Y CB 1.117 39.641 38.460 0.107 0.000 1.241 121 Y HN 0.047 nan 8.280 nan 0.000 0.468 122 I N 2.486 123.270 120.570 0.355 0.000 2.598 122 I HA 0.087 4.249 4.170 -0.014 0.000 0.284 122 I C -0.236 175.968 176.117 0.145 0.000 1.140 122 I CA 0.735 62.127 61.300 0.153 0.000 1.420 122 I CB 0.228 38.191 38.000 -0.060 0.000 1.387 122 I HN 0.589 nan 8.210 nan 0.000 0.553 123 S N 3.444 119.040 115.700 -0.173 0.000 2.632 123 S HA 0.701 5.163 4.470 -0.014 0.000 0.289 123 S C -0.289 174.007 174.600 -0.506 0.000 1.115 123 S CA -0.856 57.121 58.200 -0.372 0.000 0.889 123 S CB 2.235 65.012 63.200 -0.704 0.000 1.116 123 S HN 0.730 nan 8.310 nan 0.000 0.486 124 T N -1.770 112.636 114.554 -0.247 0.000 2.916 124 T HA 0.756 5.098 4.350 -0.014 0.000 0.292 124 T C -0.175 174.615 174.700 0.150 0.000 1.064 124 T CA -0.745 61.353 62.100 -0.003 0.000 1.011 124 T CB 1.667 70.541 68.868 0.010 0.000 1.152 124 T HN 0.492 nan 8.240 nan 0.000 0.510 125 S N 0.049 115.923 115.700 0.289 0.000 2.646 125 S HA 0.224 4.685 4.470 -0.014 0.000 0.276 125 S C 1.188 175.854 174.600 0.111 0.000 1.222 125 S CA -0.604 57.743 58.200 0.245 0.000 1.014 125 S CB 0.990 64.320 63.200 0.216 0.000 0.991 125 S HN 0.718 nan 8.310 nan 0.000 0.533 126 Q N 1.234 121.085 119.800 0.086 0.000 2.119 126 Q HA 0.072 4.403 4.340 -0.014 0.000 0.201 126 Q C 1.116 177.162 176.000 0.076 0.000 0.972 126 Q CA 1.068 56.907 55.803 0.061 0.000 0.847 126 Q CB -0.829 27.937 28.738 0.048 0.000 0.903 126 Q HN 0.788 nan 8.270 nan 0.000 0.433 127 A N 1.418 124.282 122.820 0.074 0.000 2.429 127 A HA 0.103 4.414 4.320 -0.014 0.000 0.242 127 A C 0.089 177.723 177.584 0.083 0.000 1.088 127 A CA -0.216 51.863 52.037 0.071 0.000 0.784 127 A CB 0.194 19.226 19.000 0.053 0.000 1.038 127 A HN 0.095 nan 8.150 nan 0.000 0.501 128 E N -0.125 120.126 120.200 0.085 0.000 2.313 128 E HA 0.286 4.628 4.350 -0.014 0.000 0.272 128 E C 0.339 176.980 176.600 0.068 0.000 1.038 128 E CA 0.356 56.812 56.400 0.093 0.000 0.863 128 E CB 0.435 30.197 29.700 0.104 0.000 1.060 128 E HN 0.683 nan 8.360 nan 0.000 0.402 129 N N 2.080 120.818 118.700 0.063 0.000 2.708 129 N HA -0.171 4.561 4.740 -0.014 0.000 0.249 129 N C -1.106 174.439 175.510 0.059 0.000 1.097 129 N CA 0.689 53.772 53.050 0.054 0.000 0.710 129 N CB -0.503 38.011 38.487 0.045 0.000 1.032 129 N HN 0.343 nan 8.380 nan 0.000 0.551 130 M N -0.219 119.426 119.600 0.075 0.000 2.528 130 M HA 0.476 4.947 4.480 -0.014 0.000 0.318 130 M C -1.941 174.434 176.300 0.126 0.000 1.195 130 M CA -2.169 53.183 55.300 0.087 0.000 1.000 130 M CB 0.334 32.991 32.600 0.094 0.000 1.615 130 M HN -0.159 nan 8.290 nan 0.000 0.469 131 P HA 0.138 nan 4.420 nan 0.000 0.269 131 P C -0.528 176.957 177.300 0.309 0.000 1.209 131 P CA -0.363 62.843 63.100 0.176 0.000 0.776 131 P CB 0.371 32.156 31.700 0.141 0.000 0.876 132 V N 4.146 124.218 119.914 0.263 0.000 2.649 132 V HA 0.368 4.480 4.120 -0.014 0.000 0.292 132 V C 0.256 176.555 176.094 0.342 0.000 1.055 132 V CA 0.533 62.986 62.300 0.254 0.000 1.023 132 V CB -0.495 31.419 31.823 0.152 0.000 0.992 132 V HN 0.520 nan 8.190 nan 0.000 0.480 133 F N 3.328 123.364 119.950 0.144 0.000 2.726 133 F HA 0.787 5.303 4.527 -0.018 0.000 0.324 133 F C -1.252 174.675 175.800 0.213 0.000 1.140 133 F CA -1.798 56.297 58.000 0.158 0.000 0.964 133 F CB 1.321 40.405 39.000 0.141 0.000 1.399 133 F HN 0.263 nan 8.300 nan 0.000 0.491 134 L N 1.755 123.223 121.223 0.408 0.000 2.264 134 L HA 0.796 5.127 4.340 -0.014 0.000 0.289 134 L C -0.093 177.154 176.870 0.628 0.000 1.044 134 L CA -0.166 54.927 54.840 0.422 0.000 0.807 134 L CB 0.761 43.065 42.059 0.409 0.000 1.192 134 L HN 0.941 nan 8.230 nan 0.000 0.425 135 G N 2.241 111.269 108.800 0.379 0.000 2.495 135 G HA2 0.487 4.439 3.960 -0.014 0.000 0.318 135 G HA3 0.487 4.439 3.960 -0.014 0.000 0.318 135 G C 0.382 175.069 174.900 -0.354 0.000 1.257 135 G CA -0.190 45.023 45.100 0.188 0.000 0.962 135 G HN 0.773 nan 8.290 nan 0.000 0.483 136 G N -0.006 108.084 108.800 -1.183 0.000 3.042 136 G HA2 0.323 4.274 3.960 -0.014 0.000 0.212 136 G HA3 0.323 4.274 3.960 -0.014 0.000 0.212 136 G C 0.702 175.236 174.900 -0.609 0.000 1.166 136 G CA 0.805 44.919 45.100 -1.642 0.000 0.767 136 G HN 0.951 nan 8.290 nan 0.000 0.546 137 T N -1.800 112.567 114.554 -0.312 0.000 2.786 137 T HA 0.611 4.953 4.350 -0.014 0.000 0.283 137 T C -0.676 173.963 174.700 -0.102 0.000 0.992 137 T CA -0.839 61.170 62.100 -0.152 0.000 0.954 137 T CB 2.624 71.433 68.868 -0.098 0.000 0.934 137 T HN 0.038 nan 8.240 nan 0.000 0.440 138 K N 2.256 122.591 120.400 -0.108 0.000 2.138 138 K HA 0.568 4.880 4.320 -0.014 0.000 0.263 138 K C 0.826 177.343 176.600 -0.138 0.000 0.965 138 K CA -0.215 55.962 56.287 -0.183 0.000 0.868 138 K CB 0.721 33.019 32.500 -0.337 0.000 1.083 138 K HN 1.143 nan 8.250 nan 0.000 0.443 139 G N 1.972 110.688 108.800 -0.141 0.000 2.324 139 G HA2 -0.183 3.768 3.960 -0.014 0.000 0.292 139 G HA3 -0.183 3.768 3.960 -0.014 0.000 0.292 139 G C 0.090 174.949 174.900 -0.068 0.000 1.079 139 G CA 0.188 45.227 45.100 -0.102 0.000 1.026 139 G HN 0.951 nan 8.290 nan 0.000 0.506 140 G N -1.027 107.738 108.800 -0.058 0.000 3.366 140 G HA2 0.513 4.465 3.960 -0.014 0.000 0.179 140 G HA3 0.513 4.465 3.960 -0.014 0.000 0.179 140 G C 0.722 175.610 174.900 -0.020 0.000 1.143 140 G CA 0.640 45.719 45.100 -0.034 0.000 0.810 140 G HN 0.302 nan 8.290 nan 0.000 0.697 141 Q N 0.570 120.370 119.800 0.000 0.000 2.331 141 Q HA 0.232 4.564 4.340 -0.014 0.000 0.203 141 Q C -0.113 175.906 176.000 0.031 0.000 0.944 141 Q CA 0.663 56.474 55.803 0.014 0.000 0.892 141 Q CB 0.350 29.101 28.738 0.023 0.000 0.983 141 Q HN 0.378 nan 8.270 nan 0.000 0.482 142 D N -0.312 120.115 120.400 0.045 0.000 2.268 142 D HA 0.323 4.955 4.640 -0.014 0.000 0.249 142 D C -0.213 176.070 176.300 -0.029 0.000 1.008 142 D CA -0.486 53.556 54.000 0.069 0.000 0.939 142 D CB 1.581 42.502 40.800 0.201 0.000 1.170 142 D HN -0.002 nan 8.370 nan 0.000 0.468 143 I N 0.575 121.101 120.570 -0.072 0.000 2.365 143 I HA 0.122 4.284 4.170 -0.014 0.000 0.291 143 I C 1.274 177.250 176.117 -0.234 0.000 1.004 143 I CA -0.097 61.096 61.300 -0.179 0.000 1.311 143 I CB 1.208 39.069 38.000 -0.233 0.000 1.401 143 I HN 0.400 nan 8.210 nan 0.000 0.491 144 T N -0.743 113.670 114.554 -0.235 0.000 3.111 144 T HA 0.268 4.610 4.350 -0.014 0.000 0.284 144 T C -0.294 174.354 174.700 -0.086 0.000 0.983 144 T CA -0.579 61.448 62.100 -0.121 0.000 0.900 144 T CB -0.497 68.266 68.868 -0.174 0.000 1.132 144 T HN 0.581 nan 8.240 nan 0.000 0.531 145 D N 0.781 120.995 120.400 -0.309 0.000 2.350 145 D HA 0.676 5.308 4.640 -0.014 0.000 0.245 145 D C -0.906 175.157 176.300 -0.396 0.000 1.036 145 D CA -0.702 53.195 54.000 -0.172 0.000 0.848 145 D CB 1.045 41.760 40.800 -0.143 0.000 1.307 145 D HN 0.150 nan 8.370 nan 0.000 0.469 146 F N -0.679 119.254 119.950 -0.030 0.000 2.675 146 F HA 0.694 5.210 4.527 -0.018 0.000 0.324 146 F C 0.286 176.083 175.800 -0.004 0.000 1.106 146 F CA -0.910 57.094 58.000 0.006 0.000 0.970 146 F CB 2.035 41.083 39.000 0.080 0.000 1.385 146 F HN 0.387 nan 8.300 nan 0.000 0.489 147 T N -0.783 113.898 114.554 0.212 0.000 2.924 147 T HA 0.716 5.058 4.350 -0.014 0.000 0.291 147 T C -0.836 173.929 174.700 0.108 0.000 1.045 147 T CA -0.809 61.361 62.100 0.117 0.000 1.015 147 T CB 2.040 70.954 68.868 0.077 0.000 1.103 147 T HN 0.761 nan 8.240 nan 0.000 0.496 148 M N 1.618 121.242 119.600 0.039 0.000 2.383 148 M HA 0.591 5.063 4.480 -0.014 0.000 0.325 148 M C -1.813 174.430 176.300 -0.094 0.000 1.092 148 M CA -0.536 54.731 55.300 -0.055 0.000 0.961 148 M CB 1.921 34.431 32.600 -0.150 0.000 1.672 148 M HN 0.650 nan 8.290 nan 0.000 0.438 149 Q N 3.506 123.251 119.800 -0.091 0.000 2.331 149 Q HA 0.527 4.858 4.340 -0.014 0.000 0.267 149 Q C -1.677 174.288 176.000 -0.058 0.000 1.006 149 Q CA -0.194 55.608 55.803 -0.000 0.000 0.818 149 Q CB 1.818 30.598 28.738 0.069 0.000 1.276 149 Q HN 0.612 nan 8.270 nan 0.000 0.450 150 F N 1.182 121.175 119.950 0.072 0.000 2.399 150 F HA 0.458 4.977 4.527 -0.013 0.000 0.342 150 F C 0.556 176.390 175.800 0.058 0.000 1.106 150 F CA -0.846 57.196 58.000 0.070 0.000 1.196 150 F CB 0.677 39.715 39.000 0.064 0.000 1.163 150 F HN 0.293 nan 8.300 nan 0.000 0.547 151 V N -0.551 119.494 119.914 0.219 0.000 2.715 151 V HA 0.431 4.542 4.120 -0.014 0.000 0.310 151 V C 0.555 176.725 176.094 0.126 0.000 1.054 151 V CA -0.625 61.756 62.300 0.136 0.000 0.928 151 V CB 1.373 33.246 31.823 0.082 0.000 1.007 151 V HN 0.840 nan 8.190 nan 0.000 0.437 152 S N 1.699 117.452 115.700 0.088 0.000 2.626 152 S HA -0.026 4.436 4.470 -0.014 0.000 0.245 152 S C 0.915 175.551 174.600 0.059 0.000 0.973 152 S CA 0.734 58.974 58.200 0.067 0.000 0.959 152 S CB -1.208 62.020 63.200 0.045 0.000 0.762 152 S HN 2.344 nan 8.310 nan 0.000 0.539 153 S N 0.000 115.740 115.700 0.066 0.000 2.498 153 S HA 0.000 4.462 4.470 -0.014 0.000 0.327 153 S CA 0.000 58.233 58.200 0.054 0.000 1.107 153 S CB 0.000 63.237 63.200 0.062 0.000 0.593 153 S HN 0.000 nan 8.310 nan 0.000 0.517